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PUBCHEM-ZINC01995281

 MMsINC code: MMs02838513
Type: Neutral
Formula: C10H13Cl2O2PS
SMILES:   Clc1cc(Cl)ccc1OP(=S)(OCC)CC
InChI:   InChI=1/C10H13Cl2O2PS/c1-3-13-15(16,4-2)14-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=39.6768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.158 g/mol  logS: -4.68974  SlogP: 4.7381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622836  Sterimol/B1: 2.6335  Sterimol/B2: 4.03523  Sterimol/B3: 4.30045
  Sterimol/B4: 5.93862  Sterimol/L: 14.9601 
 
 Surface and Volume Properties
  Accessible surface: 478.032  Positive charged surface: 203.569  Negative charged surface: 274.463  Volume: 249.5
  Hydrophobic surface: 376.116  Hydrophilic surface: 101.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.